4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile

C33H37F3N6O2S — CID 161132508

About 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile

4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile (PubChem CID 161132508) has the molecular formula C33H37F3N6O2S and a molecular weight of 638.76 g/mol. Its IUPAC name is 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
• PubChem CID: 161132508
• Molecular Formula: C33H37F3N6O2S
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.27
• IUPAC Name: 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC3(CC2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2c1cc(C#N)n2CCOC1CCCCO1
• InChI: InChI=1S/C33H37F3N6O2S/c1-22-23(5-6-28-26(22)14-24(17-37)42(28)11-13-44-29-4-2-3-12-43-29)18-40-9-7-32(8-10-40)19-41(20-32)30-27-15-25(16-33(34,35)36)45-31(27)39-21-38-30/h5-6,14-15,21,29H,2-4,7-13,16,18-20H2,1H3
• InChIKey: UMJMLRPBYKMRHZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 79.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile (CID 161132508) is 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC3(CC2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2c1cc(C#N)n2CCOC1CCCCO1.

What is the InChIKey of 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile?

The InChIKey is UMJMLRPBYKMRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O2S/c1-22-23(5-6-28-26(22)14-24(17-37)42(28)11-13-44-29-4-2-3-12-43-29)18-40-9-7-32(8-10-40)19-41(20-32)30-27-15-25(16-33(34,35)36)45-31(27)39-21-38-30/h5-6,14-15,21,29H,2-4,7-13,16,18-20H2,1H3.

What are the key properties of 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile?

4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile has a molecular weight of 638.76 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-(oxan-2-yloxy)ethyl]-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 161132508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).